withalongolide F

C27H36O4 — CID 56926117

IUPAC(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C5)C)C)CO
InChIInChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1
InChIKeyIBYXDWNHLOGYIN-OSVRZWSTSA-N
MW424.60 g/mol
LogP5.30
Rot. Bonds3

About withalongolide F

withalongolide F (PubChem CID 56926117) has the molecular formula C27H36O4 and a molecular weight of 424.60 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Namewithalongolide F
PubChem CID56926117
Molecular FormulaC27H36O4
Molecular Weight424.60 g/mol
Exact Mass424.26
IUPAC Name(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C5)C)C)CO
InChIInChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1
InChIKeyIBYXDWNHLOGYIN-OSVRZWSTSA-N
XLogP5.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity910

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Stelliferin G
CID 10768096
Stelliferin A
CID 10074564
Jaborosalactone A
CID 12304656
Norselic acid A
CID 44557570
Npc285702
CID 11442745
Globostellatic Acid F Methyl Ester
CID 44434367
(1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613662
Norselic Acid E
CID 44557652
[(4S,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 15519706
(Z,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 46888170
Withacoagulin G
CID 71524297
Withacoagulin H
CID 71524298

Frequently Asked Questions

What is the IUPAC name of withalongolide F?
The IUPAC name of withalongolide F (CID 56926117) is (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for withalongolide F?
The canonical SMILES for withalongolide F is CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C5)C)C)CO.
What is the InChIKey of withalongolide F?
The InChIKey is IBYXDWNHLOGYIN-OSVRZWSTSA-N. The full InChI is InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1.
What are the key properties of withalongolide F?
withalongolide F has a molecular weight of 424.60 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for withalongolide F is sourced from PubChem (CID 56926117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).